methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate

C17H16FNO5 — CID 9278098

IUPACmethyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)/C=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C17H16FNO5/c1-23-17(22)14(10-20)19-16(21)9-7-11-6-8-15(24-11)12-4-2-3-5-13(12)18/h2-9,14,20H,10H2,1H3,(H,19,21)/b9-7+/t14-/m1/s1
InChIKeyLJFBHXCYUBEJEJ-RCQQVGEISA-N
MW333.32 g/mol
LogP1.75
Rot. Bonds6

About methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate

methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate (PubChem CID 9278098) has the molecular formula C17H16FNO5 and a molecular weight of 333.32 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
PubChem CID9278098
Molecular FormulaC17H16FNO5
Molecular Weight333.32 g/mol
Exact Mass333.10
IUPAC Namemethyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)/C=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C17H16FNO5/c1-23-17(22)14(10-20)19-16(21)9-7-11-6-8-15(24-11)12-4-2-3-5-13(12)18/h2-9,14,20H,10H2,1H3,(H,19,21)/b9-7+/t14-/m1/s1
InChIKeyLJFBHXCYUBEJEJ-RCQQVGEISA-N
XLogP1.75
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
CID 113355780
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9428126
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052
methyl 2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-thiazole-5-carboxylate
CID 39725906
N'-(4,6-dimethylpyrimidin-2-yl)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 71899302
N'-[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]furan-2-carbohydrazide
CID 9428099
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
(E)-N'-[2-(4-cyanophenoxy)acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 9140747
methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085116
(E)-N'-[2-(2-cyanophenoxy)acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enehydrazide
CID 9428386
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate (CID 9278098) is methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)NC(=O)/C=C/c1ccc(-c2ccccc2F)o1.
What is the InChIKey of methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is LJFBHXCYUBEJEJ-RCQQVGEISA-N. The full InChI is InChI=1S/C17H16FNO5/c1-23-17(22)14(10-20)19-16(21)9-7-11-6-8-15(24-11)12-4-2-3-5-13(12)18/h2-9,14,20H,10H2,1H3,(H,19,21)/b9-7+/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate?
methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate has a molecular weight of 333.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9278098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).